National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
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XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.10.a.

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For CH₃NH₂⁺ (methyl amine cation)

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Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Moller Plesset perturbation	MP2=FULL	-0.000634	-0.003352	-0.003352	-0.002403	-0.007848	-0.008711	-0.008917	-0.037006	-0.037758	-0.016656	-0.034196	-0.005117	-0.030751	-0.058171	-0.005785	-0.035551	-0.059326
	MP3=FULL					-0.007659		-0.008733				-0.035656	-0.004836	-0.031489
	MP4=FULL		-0.003213			-0.007677				-0.039210			-0.004813	-0.031685		-0.005476	-0.036890
	B2PLYP=FULL	-0.000193	-0.001000	-0.001000	-0.000716	-0.002321	-0.002566	-0.002627	-0.010551	-0.010776	-0.004830	-0.009764	-0.001519	-0.008904		-0.001717	-0.010263
Quadratic configuration interaction	QCISD(TQ)=FULL					-0.007666		-0.008721					-0.004788	-0.031618		-0.005448	-0.036822
Coupled Cluster	CCSD=FULL					-0.007576					-0.016754	-0.035587	-0.004722	-0.031329	-0.060278	-0.005375	-0.036506
	CCSD(T)=FULL					-0.007667						-0.035793	-0.004793	-0.031624	-0.060822	-0.005454	-0.036824
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ